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Molecule
2-(Bromomethyl)-1,4-Benzodioxane
CAS: 2164-34-3 · C9H9BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2164-34-3
- Molecular Formula
- C9H9BrO2
- Molecular Mass
- 229.07 g/mol
Identifiers
CAS Registry Number
2164-34-3
SMILES
BrCC1COc2ccccc2O1
InChI Key
QYLFKNVZIFTCIY-UHFFFAOYSA-N
InChI
InChI=1S/C9H9BrO2/c10-5-7-6-11-8-3-1-2-4-9(8)12-7/h1-4,7H,5-6H2
Names and Synonyms
- 2-(Bromomethyl)-1,4-Benzodioxane Synonym
- 1,4-Benzodioxin, 2-(bromomethyl)-2,3-dihydro- Synonym
- 1,4-Benzodioxan, 2-(bromomethyl)- Synonym
- 2-(Bromomethyl)-2,3-dihydro-1,4-benzodioxin Synonym
- 2-Bromomethyl-1,4-benzodioxan Synonym
- 2-(Bromomethyl)-1,4-benzodioxane Synonym
- 2-Bromomethyl-2,3-dihydro-1,4-benzodioxin Synonym
- NSC 106871 Synonym
- 2-Bromomethyl-2,3-dihydrobenzo[1,4]dioxine Synonym
- 2-(Bromomethyl)-2,3-dihydrobenzo[b][1,4]dioxine Synonym
- (2,3-Dihydrobenzo[b][1,4]dioxin-2-yl)methyl bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 229.07 g/mol | CAS Common Chemistry |
| 229.073 g/mol | RDKit | |
| Canonical SMILES | BrCC1OC=2C=CC=CC2OC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H9BrO2/c10-5-7-6-11-8-3-1-2-4-9(8)12-7/h1-4,7H,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QYLFKNVZIFTCIY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(Bromomethyl)-1,4-benzodioxane | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 2.2213000000000003 | RDKit |
| 2.2213 | RDKit | |
| 2.37 | chempirical lib | |
| Molar Refractivity | 50.14700000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 227.978591628 g/mol | RDKit |
| Boiling Point | 126-127 °C @ 0.9 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 229.07 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9BrO2.
